✦ LIBER ✦

Ab Initio Study of the Adsorption of CO 2 on Functionalized Benzenes

✍ Scribed by Frysali, Maria G.; Klontzas, Emmanuel; Froudakis, George. E.

Book ID: 121811391
Publisher: John Wiley and Sons
Year: 2014
Tongue: English
Weight: 950 KB
Volume: 15
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.201300952

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio study of benzene adsorption on

Ab initio study of benzene adsorption on carbon nanotubes

✍ Tournus, F.; Charlier, J.-C. 📂 Article 📅 2005 🏛 The American Physical Society 🌐 English ⚖ 250 KB

Ab initio study of CO adsorption on PdGa

Ab initio study of CO adsorption on PdGa(110)

✍ Bechthold, P.; Jasen, P.V.; Ardenghi, J.S.; González, E.A.; Juan, A. 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 787 KB

Adsorption and Vibrational Spectroscopy

Adsorption and Vibrational Spectroscopy of CO on Mordenite: Ab initio Density-Functional Study

✍ Bučko, T.; Hafner, J.; Benco, L. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 357 KB

Ab initio MO study of adsorption of CO m

Ab initio MO study of adsorption of CO molecule on TiO2 surfaces

✍ Hisayoshi Kobayashi; Masaru Yamaguchi 📂 Article 📅 1989 🏛 Elsevier Science ⚖ 45 KB

Ab initio MO study of adsorption of CO m

Ab initio MO study of adsorption of CO molecule on TiO2 surfaces

✍ Hisayoshi Kobayashi; Masaru Yamaguchi 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 600 KB

Ab initio study of the (COS)+2 complex

✍ Michael L. McKee 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 351 KB

The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen